LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-1172-g920337963b-modified)
  using 1 OpenMP thread(s) per MPI task
# REAX potential for high energy CHON systems
# .....

units           real

atom_style      charge
read_data       data.RDX
Reading data file ...
  orthogonal box = (0 0 0) to (25 25 25)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  105 atoms
  read_data CPU = 0.012 seconds

pair_style      reaxff lmp_control
pair_coeff      * * ffield.reax.rdx H C O N
Reading potential file ffield.reax.rdx with DATE: 2010-02-19

neighbor        2 bin
neigh_modify    every 10 delay 0 check no

fix             1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix             3 all temp/berendsen 500.0 500.0 100.0

timestep        0.25
thermo 100
#dump           1 all atom 30 dump.reax.rdx

run             3000

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- pair reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 number =  {4--5},
 pages =   {245--259}
}

- fix qeq/reaxff command: doi:10.1016/j.parco.2011.08.005

@Article{Aktulga12,
 author = {H. M. Aktulga and J. C. Fogarty and S. A. Pandit and A. Y. Grama},
 title = {Parallel Reactive Molecular Dynamics: {N}umerical Methods and Algorithmic Techniques},
 journal = {Parallel Computing},
 year =    2012,
 volume =  38,
 pages =   {245--259}
}

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Neighbor list info ...
  update: every = 10 steps, delay = 0 steps, check = no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12
  ghost atom cutoff = 12
  binsize = 6, bins = 5 5 5
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair reaxff, perpetual
      attributes: half, newton off, ghost
      pair build: half/bin/ghost/newtoff
      stencil: full/ghost/bin/3d
      bin: standard
  (2) fix qeq/reax, perpetual, copy from (1)
      attributes: half, newton off
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 16.3 | 16.3 | 16.3 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -10197.932      0             -10197.932      38.347492    
       100   47.478574     -10176.425      0             -10161.706      632.99863    
       200   166.95277     -10181.513      0             -10129.757     -27.107717    
       300   142.53594     -10148.039      0             -10103.853      5120.6794    
       400   322.68495     -10178.868      0             -10078.834      2342.89      
       500   193.81476     -10117.984      0             -10057.901      8412.5289    
       600   300.27155     -10134.473      0             -10041.388     -2801.8661    
       700   272.63426     -10110.146      0             -10025.629      10749.023    
       800   339.99867     -10114.124      0             -10008.723      5122.9966    
       900   231.65547     -10068.587      0             -9996.7728      5306.059     
      1000   329.92918     -10088.776      0             -9986.4964      3190.1697    
      1100   376.60905     -10092.398      0             -9975.6476      2921.9605    
      1200   361.98746     -10076.599      0             -9964.3813      3612.0455    
      1300   358.65631     -10069.365      0             -9958.1802      4339.8435    
      1400   470.15262     -10098.553      0             -9952.8035     -146.0811     
      1500   509.62274     -10106.57       0             -9948.5844      2356.8592    
      1600   417.89364     -10075.274      0             -9945.7249      1760.5655    
      1700   453.21317     -10084.329      0             -9943.8306     -570.32375    
      1800   472.92112     -10087.83       0             -9941.2221      1550.3495    
      1900   507.18794     -10096.441      0             -9939.2102     -460.65809    
      2000   443.55347     -10076.832      0             -9939.3281     -145.14295    
      2100   485.44451     -10088.451      0             -9937.9611     -614.40787    
      2200   507.52411     -10095.157      0             -9937.8226      1308.3869    
      2300   496.44961     -10089.637      0             -9935.7354      206.44147    
      2400   457.99343     -10078.114      0             -9936.1344      810.80538    
      2500   507.88115     -10092.692      0             -9935.2463     -464.87873    
      2600   437.84198     -10069.789      0             -9934.0561      1323.4191    
      2700   503.09017     -10088.945      0             -9932.9853      1133.3561    
      2800   481.73908     -10082.193      0             -9932.852      -27.838881    
      2900   487.56555     -10082.752      0             -9931.6045      1772.2131    
      3000   510.30601     -10091.368      0             -9933.1706      1273.0501    
Loop time of 3.73297 on 1 procs for 3000 steps with 105 atoms

Performance: 17.359 ns/day, 1.383 hours/ns, 803.649 timesteps/s, 84.383 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.323      | 3.323      | 3.323      |   0.0 | 89.02
Neigh   | 0.098934   | 0.098934   | 0.098934   |   0.0 |  2.65
Comm    | 0.0060071  | 0.0060071  | 0.0060071  |   0.0 |  0.16
Output  | 0.00048946 | 0.00048946 | 0.00048946 |   0.0 |  0.01
Modify  | 0.30295    | 0.30295    | 0.30295    |   0.0 |  8.12
Other   |            | 0.001559   |            |       |  0.04

Nlocal:            105 ave         105 max         105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:            645 ave         645 max         645 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:           3065 ave        3065 max        3065 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3065
Ave neighs/atom = 29.190476
Neighbor list builds = 300
Dangerous builds not checked
Total wall time: 0:00:03
